Difference for src/ComputeNonbondedUtil.C from version 1.1089 to 1.1090

version 1.1089version 1.1090
Line 59
Line 59
 // BigReal         ComputeNonbondedUtil::d0; // BigReal         ComputeNonbondedUtil::d0;
 // fepb // fepb
 Bool      ComputeNonbondedUtil::fepOn; Bool      ComputeNonbondedUtil::fepOn;
  Bool      ComputeNonbondedUtil::thermInt;
 BigReal   ComputeNonbondedUtil::lambda; BigReal   ComputeNonbondedUtil::lambda;
 BigReal   ComputeNonbondedUtil::lambda2; BigReal   ComputeNonbondedUtil::lambda2;
 BigReal   ComputeNonbondedUtil::fepVdwShiftCoeff; BigReal   ComputeNonbondedUtil::fepVdwShiftCoeff;
 BigReal   ComputeNonbondedUtil::fepVdwLambdaEnd; BigReal   ComputeNonbondedUtil::fepVdwLambdaEnd;
 BigReal   ComputeNonbondedUtil::fepElecLambdaStart; BigReal   ComputeNonbondedUtil::fepElecLambdaStart;
  Bool      ComputeNonbondedUtil::decouple;
 //fepe //fepe
 Bool      ComputeNonbondedUtil::lesOn; Bool      ComputeNonbondedUtil::lesOn;
 int       ComputeNonbondedUtil::lesFactor; int       ComputeNonbondedUtil::lesFactor;
Line 120
Line 122
   reduction->item(REDUCTION_ELECT_ENERGY_F) += data[electEnergyIndex_s];   reduction->item(REDUCTION_ELECT_ENERGY_F) += data[electEnergyIndex_s];
   reduction->item(REDUCTION_ELECT_ENERGY_SLOW_F) += data[fullElectEnergyIndex_s];   reduction->item(REDUCTION_ELECT_ENERGY_SLOW_F) += data[fullElectEnergyIndex_s];
   reduction->item(REDUCTION_LJ_ENERGY_F) += data[vdwEnergyIndex_s];   reduction->item(REDUCTION_LJ_ENERGY_F) += data[vdwEnergyIndex_s];
  
    reduction->item(REDUCTION_ELECT_ENERGY_TI_1) += data[electEnergyIndex_ti_1];
    reduction->item(REDUCTION_ELECT_ENERGY_SLOW_TI_1) += data[fullElectEnergyIndex_ti_1];
    reduction->item(REDUCTION_LJ_ENERGY_TI_1) += data[vdwEnergyIndex_ti_1];
    reduction->item(REDUCTION_ELECT_ENERGY_TI_2) += data[electEnergyIndex_ti_2];
    reduction->item(REDUCTION_ELECT_ENERGY_SLOW_TI_2) += data[fullElectEnergyIndex_ti_2];
    reduction->item(REDUCTION_LJ_ENERGY_TI_2) += data[vdwEnergyIndex_ti_2];
 //fepe //fepe
   ADD_TENSOR(reduction,REDUCTION_VIRIAL_NBOND,data,virialIndex);   ADD_TENSOR(reduction,REDUCTION_VIRIAL_NBOND,data,virialIndex);
   ADD_TENSOR(reduction,REDUCTION_VIRIAL_SLOW,data,fullElectVirialIndex);   ADD_TENSOR(reduction,REDUCTION_VIRIAL_SLOW,data,fullElectVirialIndex);
Line 195
Line 204
  
 //fepb //fepb
   fepOn = simParams->fepOn;   fepOn = simParams->fepOn;
    thermInt = simParams->thermInt;
   lambda = lambda2 = 0;   lambda = lambda2 = 0;
   lesOn = simParams->lesOn;   lesOn = simParams->lesOn;
   lesScaling = lesFactor = 0;   lesScaling = lesFactor = 0;
Line 202
Line 212
   fepVdwLambdaEnd = simParams->fepVdwLambdaEnd;   fepVdwLambdaEnd = simParams->fepVdwLambdaEnd;
   fepElecLambdaStart = simParams->fepElecLambdaStart;   fepElecLambdaStart = simParams->fepElecLambdaStart;
  
    decouple = simParams->decouple;
  
   delete [] lambda_table;   delete [] lambda_table;
   lambda_table = 0;   lambda_table = 0;
  
Line 212
Line 224
   if ( fepOn ) {   if ( fepOn ) {
     lambda = simParams->lambda;     lambda = simParams->lambda;
     lambda2 = simParams->lambda2;     lambda2 = simParams->lambda2;
     lambda_table = new BigReal[2*3*3]; 
     for ( int ip=0; ip<3; ++ip ) { 
       for ( int jp=0; jp<3; ++jp ) { 
         BigReal lambda_pair = 1.0; 
         BigReal d_lambda_pair = 1.0; 
         if (ip || jp) { 
           if (ip && jp && ip != jp) { 
             lambda_pair = 0.0; 
             d_lambda_pair = 0.0; 
           } else { 
             if (ip == 1 || jp == 1) { 
               lambda_pair = lambda; 
               d_lambda_pair = lambda2; 
             } else if ( ip == 2 || jp == 2) { 
               lambda_pair = 1.0 - lambda; 
               d_lambda_pair = 1.0 - lambda2; 
             } 
           } 
         } 
         lambda_table[2*(3*ip+jp)] = lambda_pair; 
         lambda_table[2*(3*ip+jp)+1] = d_lambda_pair; 
       } 
     } 
     ComputeNonbondedUtil::calcPair = calc_pair_energy_fep;     ComputeNonbondedUtil::calcPair = calc_pair_energy_fep;
     ComputeNonbondedUtil::calcPairEnergy = calc_pair_energy_fep;     ComputeNonbondedUtil::calcPairEnergy = calc_pair_energy_fep;
     ComputeNonbondedUtil::calcSelf = calc_self_energy_fep;     ComputeNonbondedUtil::calcSelf = calc_self_energy_fep;
Line 251
Line 240
     ComputeNonbondedUtil::calcSlowPairEnergy = calc_pair_energy_slow_fullelect_fep;     ComputeNonbondedUtil::calcSlowPairEnergy = calc_pair_energy_slow_fullelect_fep;
     ComputeNonbondedUtil::calcSlowSelf = calc_self_energy_slow_fullelect_fep;     ComputeNonbondedUtil::calcSlowSelf = calc_self_energy_slow_fullelect_fep;
     ComputeNonbondedUtil::calcSlowSelfEnergy = calc_self_energy_slow_fullelect_fep;     ComputeNonbondedUtil::calcSlowSelfEnergy = calc_self_energy_slow_fullelect_fep;
    }  else if ( thermInt ) {
      lambda = simParams->lambda;
      ComputeNonbondedUtil::calcPair = calc_pair_ti;
      ComputeNonbondedUtil::calcPairEnergy = calc_pair_energy_ti;
      ComputeNonbondedUtil::calcSelf = calc_self_ti;
      ComputeNonbondedUtil::calcSelfEnergy = calc_self_energy_ti;
      ComputeNonbondedUtil::calcFullPair = calc_pair_fullelect_ti;
      ComputeNonbondedUtil::calcFullPairEnergy = calc_pair_energy_fullelect_ti;
      ComputeNonbondedUtil::calcFullSelf = calc_self_fullelect_ti;
      ComputeNonbondedUtil::calcFullSelfEnergy = calc_self_energy_fullelect_ti;
      ComputeNonbondedUtil::calcMergePair = calc_pair_merge_fullelect_ti;
      ComputeNonbondedUtil::calcMergePairEnergy = calc_pair_energy_merge_fullelect_ti;
      ComputeNonbondedUtil::calcMergeSelf = calc_self_merge_fullelect_ti;
      ComputeNonbondedUtil::calcMergeSelfEnergy = calc_self_energy_merge_fullelect_ti;
      ComputeNonbondedUtil::calcSlowPair = calc_pair_slow_fullelect_ti;
      ComputeNonbondedUtil::calcSlowPairEnergy = calc_pair_energy_slow_fullelect_ti;
      ComputeNonbondedUtil::calcSlowSelf = calc_self_slow_fullelect_ti;
      ComputeNonbondedUtil::calcSlowSelfEnergy = calc_self_energy_slow_fullelect_ti;
   } else if ( lesOn ) {   } else if ( lesOn ) {
     lesFactor = simParams->lesFactor;     lesFactor = simParams->lesFactor;
     lesScaling = 1.0 / (double)lesFactor;     lesScaling = 1.0 / (double)lesFactor;
Line 475
Line 482
     // corr_gradient is multiplied by -r^2 until later     // corr_gradient is multiplied by -r^2 until later
     BigReal corr_energy, corr_gradient;     BigReal corr_energy, corr_gradient;
  
      
     if ( PMEOn ) {     if ( PMEOn ) {
       BigReal tmp_a = r * ewaldcof;       BigReal tmp_a = r * ewaldcof;
       BigReal tmp_b = erfc(tmp_a);       BigReal tmp_b = erfc(tmp_a);

Legend:
Removed in v.1.1089 
changed lines
 Added in v.1.1090


Made by using version 1.53 of cvs2html